REMARK Name = BDB021063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.045 5.944 0.463 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -3.479 4.617 0.514 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.087 4.356 1.406 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -4.122 3.587 -0.128 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.507 2.348 0.001 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.063 2.233 0.223 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.668 0.833 0.536 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.529 -0.233 0.420 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -1.857 -1.381 0.760 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.605 -1.095 1.059 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.917 -0.086 0.035 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.475 0.266 0.938 0.00 0.00 +0.097 A ATOM 13 C LIG 1 -4.135 1.229 -0.703 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -5.162 3.757 -0.758 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.783 0.952 1.160 0.00 0.00 +0.046 A ATOM 16 C LIG 1 1.949 0.609 0.420 0.00 0.00 +0.012 A ATOM 17 C LIG 1 3.156 1.301 0.673 0.00 0.00 -0.014 A ATOM 18 C LIG 1 4.307 0.981 -0.060 0.00 0.00 +0.038 A ATOM 19 C LIG 1 4.246 -0.009 -1.036 0.00 0.00 +0.091 A ATOM 20 N LIG 1 3.110 -0.691 -1.304 0.00 0.00 -0.253 NA ATOM 21 C LIG 1 3.192 2.306 1.654 0.00 0.00 +0.011 A ATOM 22 C LIG 1 2.049 2.630 2.381 0.00 0.00 +0.039 A ATOM 23 C LIG 1 2.009 -0.376 -0.579 0.00 0.00 +0.120 A ATOM 24 C LIG 1 0.861 1.954 2.133 0.00 0.00 +0.133 A ATOM 25 F LIG 1 -0.218 2.295 2.857 0.00 0.00 -0.205 F BRANCH 19 26 ATOM 26 C LIG 1 5.440 -0.365 -1.815 0.00 0.00 +0.111 A ATOM 27 N LIG 1 5.385 -0.690 -3.120 0.00 0.00 -0.170 NA ATOM 28 N LIG 1 6.653 -0.960 -3.461 0.00 0.00 -0.274 N ATOM 29 C LIG 1 6.946 -1.378 -4.810 0.00 0.00 +0.172 C ATOM 30 C LIG 1 7.540 -0.794 -2.442 0.00 0.00 +0.108 A ATOM 31 C LIG 1 6.789 -0.410 -1.357 0.00 0.00 +0.051 A ENDBRANCH 19 26 ENDBRANCH 12 15 BRANCH 9 32 ATOM 32 C LIG 1 -2.473 -2.751 0.796 0.00 0.00 +0.059 C ATOM 33 C LIG 1 -1.431 -3.846 0.528 0.00 0.00 +0.039 C ATOM 34 C LIG 1 -2.064 -5.223 0.665 0.00 0.00 +0.160 C ATOM 35 O LIG 1 -2.661 -5.383 1.952 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 -3.694 -4.433 2.198 0.00 0.00 +0.160 C ATOM 37 C LIG 1 -3.154 -3.010 2.144 0.00 0.00 +0.039 C ENDBRANCH 9 32 TORSDOF 3